连接在块体电极之间的PTCDI系列分子体系的输运性质（英文）  

The transport properties of the PTCDIs series molecules sandwiched between bulk electrodes

作　　者：王兵[1] 汪伟伟[1] 戴振翔[1] 郑赣鸿[1] 马永青[1] 

机构地区：[1]安徽大学物理与材料科学学院安徽省信息材料与器件重点实验室,安徽合肥230601

出　　处：《安徽大学学报（自然科学版）》2015年第6期45-52,共8页Journal of Anhui University(Natural Science Edition)

基　　金：Supported by the National Natural Science Foundation of China(11204001,11174004);Anhui Provincial Natural Science Foundation(2013KJS030026,1208085QA07,1308085MA04);the Higher Educational Natural Science Foundation of Anhui Province(2013KJT010021,KJ2013A031);Anhui University Scientific Research Fund(KYXL2012017,KYXL2013009,201410357005);"211 Project"of Anhui University(SZJYKC2013020,kyx12013009)

摘　　要：通过采用密度泛函理论与非平衡格林函数的相结合的第一性原理方法,对四甲酰二亚胺系列分子PTCDI-Cn(n=0,6)的电荷输运性质进行了理论计算.在计算中,PTCDI-Cn(n=0,6)分子分别与Al,Li以及石墨烯3种块体电极组成三明治结构分子结.从电流-电压曲线可知PTCDI-C6分子结体系中出现了负微分电阻以及整流等输运性质.结合透射谱以及投影态密度,对其输运性质进行了相应的分析.计算结果表明这类PTCDI系列分子在将来的分子尺度器件中具有较大的应用价值.The transport properties of the perylene tetracarboxylic diimides （PTCDIs） series molecules PTCDI-Cn （n = 0, 6 ） were investigated via first-principles calculations. Our calculation technique was the combination of density functional theory with non-equilibrium Green＇s function formalism method. The corresponding molecular-junctions consisted of the PTCDI series molecules sandwiched between three different kinds of bulk electrodes, including Li, A1, and graphene. Based on our calculation results, even sandwiched between two bulk electrodes, the PTCDI-Cn （n= 0, 6） molecules also exhibited some interesting properties including negative differential resistance and the rectification effect. These transport properties were systematically analyzed via the calculated transmission spectra and the projected densities states. These calculations suggested these molecules might have great potential utilities in future molecular-scale devices.

关 键 词：电荷输运 第一性原理计算 PTCDI系列分子 整流 

分 类 号：O433.2[机械工程—光学工程]